ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride

• ChemBase ID: 55510
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: c1c(c(c2c(c1)oc(c2C(=O)OCC)c1ccccc1)CN(C)C)O.Cl
• Canonical SMILES: CCOC(=O)c1c(oc2c1c(CN(C)C)c(cc2)O)c1ccccc1.Cl
• InChI: InChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H
• InChIKey: OBTUDMCEULZBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
• Synonyms: Ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride

Database IDs

• CAS Number: 95696-19-8
• MDL Number: MFCD00377484
• PubChem SID: 162060273
• PubChem CID: 10452131

CALCULATED PROPERTIES

• Acid pKa: 7.6760077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5950496
• LogD (pH = 7.4): 2.096814
• Log P: 2.4515803
• Molar Refractivity: 97.2103 cm^3
• Polarizability: 39.620136 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl